2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile

C14H18N4O2 — CID 61171760

IUPAC2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C14H18N4O2/c1-2-17-7-3-4-12(10-17)16-14-6-5-13(18(19)20)8-11(14)9-15/h5-6,8,12,16H,2-4,7,10H2,1H3
InChIKeyBGLCEYVQUXFECS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.36
Rot. Bonds4

About 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile

2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile (PubChem CID 61171760) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
PubChem CID61171760
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C14H18N4O2/c1-2-17-7-3-4-12(10-17)16-14-6-5-13(18(19)20)8-11(14)9-15/h5-6,8,12,16H,2-4,7,10H2,1H3
InChIKeyBGLCEYVQUXFECS-UHFFFAOYSA-N
XLogP2.36
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
CID 80719136
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
4-amino-3-[(1-ethylpiperidin-3-yl)amino]benzonitrile
CID 104711681
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile (CID 61171760) is 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile is CCN1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile?
The InChIKey is BGLCEYVQUXFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-17-7-3-4-12(10-17)16-14-6-5-13(18(19)20)8-11(14)9-15/h5-6,8,12,16H,2-4,7,10H2,1H3.
What are the key properties of 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile?
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 61171760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).